CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
117,977,210 | CCc1ccc(F)c2c(C(=O)O)cn(Cc3ccc(-c4cnn(C)c4)cc3)c12 |
124,454,676 | C/C(=N/N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
20,491,766 | O=c1ncc(F)cn1Cc1cccs1 |
170,251,184 | c1ccc2c(c1)cc(C1=NC(c3ccc(-c4cccc5oc6ccccc6c45)cc3)=NC(c3cccc4c3oc3ccccc34)N1)c1ccccc12 |
155,597,035 | CC1CN(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)CC(C)O1 |
100,331,485 | CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 |
69,427,976 | Cc1ccc(C(=O)NCC(N)c2ccccc2)cc1 |
97,090,102 | COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1 |
98,205,475 | CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4cc(=O)n5ccccc5n4)[C@@H]3C2=O)cc1 |
23,275,567 | CC(C)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1 |
140,267,339 | CCCCc1ccc(-c2nsc(S(=O)(=O)c3ccc(C)cc3)n2)cc1 |
126,209,741 | COc1cc(/C=N/c2ccc(C)cc2C)ccc1OCc1ccc(C)cc1 |
145,346,806 | N[S+]([O-])c1cccc(C2C3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)C3C3CCCN32)c1 |
158,712,478 | CCCCN1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)C1.O=C(C1CNC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(F)c1 |
51,728,681 | CCOC(=O)C1=C(CSc2ncnc3c2cnn3C)NC(=O)N[C@H]1c1ccc(C)o1 |
118,005,094 | CCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C[C@H]1OCCCC |
155,607,648 | CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3CC[C@H](c4ccc(N)cc4)N3c3cc(F)c(N4CC[Si](C)(C)CC4)c(F)c3)cc2)[nH]1 |
156,268,502 | c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7cccc8ccccc78)c6)cc5)c5ccc6sc7ccccc7c6c5)cc4)cc32)cc1 |
125,581,034 | COc1cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)ccc1OCc1ccccc1Cl |
100,695,434 | Cc1cc(C)n(-c2cncc(N[C@@H](c3ccc(Br)cc3)[C@H](C)CO)n2)n1 |
57,835,905 | CC#C[C@@H](CC(=O)OC)c1ccc(OC2CCCc3ccccc32)cc1 |
136,174,870 | CCOc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1/N=N/c1cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3cc(C)c(S(=O)(=O)CCOSOOO)cc3OC)c(O)c2c1N |
142,447,750 | C=C/C(=C\N(C)CCO)Nc1cc2cc(-c3cnccc3CC)nc(N)c2cn1 |
2,119,715 | Cc1cc(C)c(-c2csc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)c(C)c1 |
92,161,245 | Cc1ccc(C(c2ccc(C)c(C)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1C |
118,209,075 | CC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])ccc(F)c2C(F)(F)F)CC1 |
60,129,274 | CN(C)C1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccccc5)c4C[C@@H]3C[C@H]12 |
88,525,957 | CCOP(=O)(OCC)C(CCCCC(=O)O)NC(=O)OCc1ccccc1 |
71,823,386 | Cc1cc(NC(=O)COC(=O)c2nccc3ccccc23)ccc1Br |
161,090,557 | CCCCCCCn1c2c(c(C)cc1=O)C(=O)c1c(C)cc(=O)[nH]c1C2=O.CCCCCCn1c2c(c(C)cc1=O)C(=O)c1c(C)cc(=O)[nH]c1C2=O.CCCCCn1c2c(c(C)cc1=O)C(=O)c1c(C)cc(=O)[nH]c1C2=O.CCCCn1c2c(c(C)cc1=O)C(=O)c1c(C)cc(=O)[nH]c1C2=O.CCCCn1c2c(c(C)cc1=O)C(=O)c1c(CCC)cc(=O)[nH]c1C2=O.CCCCn1c2c(c(CCC)cc1=O)C(=O)c1c(C)cc(=O)[nH]c1C2=O |
21,039,654 | CS/C(=N\Cc1cccnc1)Nc1ccc(C(C)(C)C)cc1 |
70,962,543 | CC(C)(C)O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O |
121,275,057 | CN(C)CCCOc1ncc(N)cc1N |
72,016,645 | CCN(C(=O)NCCc1ccc(C)cc1C)C(C)CS(C)(=O)=O |
154,168,457 | CCCCN1c2ccccc2C(C2CCN(C)CC2)c2ccccc21 |
57,725,876 | CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4Oc4ccccc4)sc3c2)ccn1 |
121,568,151 | Cc1c(C(F)(F)F)nn(C)c1NC(=O)Cc1ccc(F)cc1Cl |
139,928,063 | CCCCCCCCCCCCCCc1cnc(-c2ccc(C(CCCCCC)C3CCC(C(=O)O)CC3)cc2)nc1 |
52,182,219 | CN1CCN(C(=O)CCNC(=O)NCc2cccs2)CC1 |
89,159,805 | CC1CN(/C(N)=N/C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(I)cc3C(c3ccccc3F)=NC4)cc2)CCN1 |
45,886,085 | COc1ccccc1CC(=O)Nc1ccc(Oc2ccc(C)cc2OC)nc1 |
25,956,484 | C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O |
87,689,780 | CC(C)(C)C1c2ccc(NC(=O)C(=S)N3CCOCC3)cc2CCN1C(=O)O |
134,239,532 | CC(C)(C)n1cnc2ccc(N)cc21 |
23,104,571 | CC(CNC(=O)C(CS)CCCCS)N(C)C |
139,349,471 | COC(=O)c1cc(SCc2ccccc2)cc(C(F)(F)F)n1 |
66,783,214 | CCCCC1(N(C)C)CCC(c2c[nH]c3ncccc23)CC1 |
9,966,465 | CC(C)(CO)CCOc1ccc(OCCC(C)(C)CO)cc1 |
86,748,220 | COC(=O)O[C@@H]1C=C2C[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)C=O)CC[C@H]3[C@H]12 |
59,790,804 | CC1c2cc(CCc3ccc(CC4CO4)cc3)ccc2-c2ccc(CCc3ccc(CC4CO4)cc3)cc21 |
165,409,576 | Cc1[nH]nc2ccc(-c3ccc(SNCc4ccncc4)cc3)cc12 |
142,085,110 | O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccc(CNc2ccccc2)cc1 |
70,234,616 | Cc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(F)cc12 |
91,796,772 | CN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)Cc1ccc2ccccc2c1 |
124,746,298 | CC(=O)N1c2ccc(Cl)cc2[C@@H]2O[C@H]2[C@H]1C |
130,341,627 | C/N=C/C(=C(\N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ccc(C(F)(F)F)cn1)c1cccc(C)n1 |
88,495,664 | CCCCCCCN1C=CN(CCC#Cc2ccc(Cl)cc2)C1OS(=O)(=O)c1ccc(C)cc1 |
93,970,862 | CCOC(=O)[C@]1(C)[C@H](C)CCC[C@@]1(O)C#CCO[C@H]1CCCCO1 |
66,569,637 | CNC1CCN(CC/C=C/c2ccccc2)CC1 |
164,641,589 | CCS(=O)(=O)C[C@H](C)N(C)c1cc(C#N)nc(C)n1 |
167,473,227 | C=C(C)C(=O)OCCSCc1cc(OC)c(OC)cc1[N+](=O)[O-] |
90,777,504 | CC.COC(=O)CC(O)CCc1ccccc1 |
141,994,649 | O=C1CC/C(=C/C2=Cc3cc(OCc4ccccc4)ccc3C3C(CCCCc4cc(C(F)F)cc(C(F)(F)F)c4)=C23)C(=O)N1 |
84,666,633 | CCC1(N)CC1c1cccc(Cl)c1 |
158,480,455 | CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1.CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)CS1(=O)=O |
156,561,760 | CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(O)(Cn3cccn3)CC2)c2ccccc12 |
68,700,347 | CNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(C(C)(C)C)cc1 |
76,847,098 | Nc1n[nH]c2cc(F)cnc12 |
162,427,342 | N/C(=N\O)c1ccc(C2OC=CO2)c2ccccc12 |
22,948,537 | CCc1c(C#N)nn(C)c1OC |
145,124,275 | CC1CSC(/C(=C\C2CCC(Br)S2)C2Nc3ccccc3N2C)N1 |
72,881,032 | CCOc1cccc(CN(CC)C(=O)CN2CC3(CCNCC3)OC2=O)c1 |
136,003,935 | CCC(C)(C)c1cc(/C=N/c2ccccc2)c(O)c(C(C)(C)CC)c1 |
147,201,140 | CCOC(=O)c1cc(NC(=O)C(Cc2ccccc2)n2cc(F)c(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)c(N)cn1 |
157,334,733 | CN/C(C)=C1\C(=O)c2c(cc(C)c3c2CCCC3=Nn2cnnc2)C1C1=C/C(=N\n2cnnc2)CCC1.CN/C(C)=C1\C(=O)c2c(cc(C)c3c2CCCC3=O)C1C1=C/C(=N\n2cnnc2)CCC1.CN/C(C)=C1\C(=O)c2c(cc(C)c3c2CCCC3=O)C1C1=CC(=O)CCC1.Nn1cnnc1.Nn1cnnc1 |
124,110,460 | CC/C(=C(/c1ccc(OCCN)cc1)c1ccc(O)cc1OC)c1ccccc1 |
121,507,276 | Cc1noc(C)c1CCCNC(=O)N1CCC2(CC1)COC(=O)O2 |
169,618,014 | C=C(CC(/C=N\N(C)C)OC)N1CCC2(CCNCC2)CC1 |
145,327,510 | CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3n4-c3ccccc3)ccc21 |
88,891,074 | C=S(N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)cc1F)C(C)(C)C |
15,508,784 | c1ccc(-c2c3cc4ccccc4cc3c(-c3ccccc3)c3cc4c(ccc5ccccc54)cc23)cc1 |
23,214,256 | CCCOc1ccc(C2(CC#CN(O)C(=O)c3cccc(C(=O)c4ccccc4)c3)CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC |
5,184,599 | N#CC=Cc1cccc(B(O)O)c1 |
71,715,270 | CCOC(=O)CC1(c2ccc(OCc3cccc(-c4ccc(OCCCS(C)(=O)=O)cc4Cl)c3)cc2)COC1 |
42,367,158 | C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O |
141,192,663 | c1csc(CC2=NCCc3ccccc32)c1 |
100,721,950 | C[C@@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1nc(-c2ccccn2)n[nH]1 |
11,116,992 | N#Cc1cc2c(c(C#N)c1N)CCCC2 |
130,420,595 | N[C@H]1CCCCCCCNC(=O)C1O |
71,305,792 | CN1C(=O)c2cc(OCc3ccccc3)cnc2C1=O |
89,715,337 | C[C@H]1[C@H](O)[C@@H](NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)OC(C)(C)C)CCCC2)[C@H](C)O[C@@H]1CO |
20,130,822 | CC(C)(C=O)CCCBr |
53,651,602 | CCOCC(CO)CO |
121,360,081 | COc1cc(N)c(C(=O)N2CCCCC2)cc1N1CCCC1 |
55,281,790 | NNC(=S)Cc1ccco1 |
68,351,641 | C=CCn1c(OC2CCC(C(=O)OCC)CC2)nc2nc(-c3ccc(Br)cc3)c(Cl)cc21 |
121,361,102 | COc1ccc(N2C(=O)[C@@H](C)N(C3CCOCC3)c3nc(Nc4ccc5[nH]c(=O)oc5c4)ncc32)cc1C#N |
58,717,371 | CC(C)(C)c1ccc2ccnnc2c1 |
12,963,776 | CC(=O)Nc1cc2cc(/N=N/c3ccc(C(C)=O)cc3)ccc2oc1=O |
90,076,367 | CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)sc3ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc34)c21 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.